(E)-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide

C24H14Br2F3N3O4 — CID 126095033

About (E)-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide

(E)-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide (PubChem CID 126095033) has the molecular formula C24H14Br2F3N3O4 and a molecular weight of 625.20 g/mol. Its IUPAC name is (E)-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide
• PubChem CID: 126095033
• Molecular Formula: C24H14Br2F3N3O4
• Molecular Weight: 625.20 g/mol
• Exact Mass: 622.93
• IUPAC Name: (E)-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide
• SMILES: Cc1ccccc1NC(=O)/C(C#N)=C/c1cc(Br)c(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)c1
• InChI: InChI=1S/C24H14Br2F3N3O4/c1-13-4-2-3-5-19(13)31-23(33)15(12-30)8-14-9-17(25)22(18(26)10-14)36-21-7-6-16(24(27,28)29)11-20(21)32(34)35/h2-11H,1H3,(H,31,33)/b15-8+
• InChIKey: XHTWWAJVFGBRCD-OVCLIPMQSA-N
• XLogP: 7.78
• TPSA: 105.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.20
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide (CID 126095033) is (E)-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide?

The canonical SMILES for (E)-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide is Cc1ccccc1NC(=O)/C(C#N)=C/c1cc(Br)c(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)c1.

What is the InChIKey of (E)-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide?

The InChIKey is XHTWWAJVFGBRCD-OVCLIPMQSA-N. The full InChI is InChI=1S/C24H14Br2F3N3O4/c1-13-4-2-3-5-19(13)31-23(33)15(12-30)8-14-9-17(25)22(18(26)10-14)36-21-7-6-16(24(27,28)29)11-20(21)32(34)35/h2-11H,1H3,(H,31,33)/b15-8+.

What are the key properties of (E)-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide?

(E)-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide has a molecular weight of 625.20 g/mol, XLogP of 7.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 126095033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).